Geometry & MOs

Info

ID:	227163
PubChem CID:	87560411
Reduced:	O2S2N3H22C24 (1)
Stoich.:	A2B2C3D22E24 (1)
Weight, g/mol:	474.102512
ΔH_f, kcal/mol:	75.61
Dipole, Da:	19.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757902
Charge, e:	0

Chem-info

IUPAC name:

1-[2-fluoro-4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol

Drug info:

PubChemData

Smile

C1C[N+](CC2=C1N=CS2)(C3=CC=CC=C3N)S(=O)(=O)C4=CC=C(C=C4)C5=CC=CC=C5

DOS

IR

Vibrations